6-(2,5-dioxopyrrol-1-yl)heptanal

C11H15NO3 — CID 118881002

IUPAC6-(2,5-dioxopyrrol-1-yl)heptanal
SMILESCC(CCCCC=O)N1C(=O)C=CC1=O
InChIInChI=1S/C11H15NO3/c1-9(5-3-2-4-8-13)12-10(14)6-7-11(12)15/h6-9H,2-5H2,1H3
InChIKeyNNZDNSLKXZXYJB-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.06
Rot. Bonds6

About 6-(2,5-dioxopyrrol-1-yl)heptanal

6-(2,5-dioxopyrrol-1-yl)heptanal (PubChem CID 118881002) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)heptanal.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)heptanal
PubChem CID118881002
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Name6-(2,5-dioxopyrrol-1-yl)heptanal
SMILESCC(CCCCC=O)N1C(=O)C=CC1=O
InChIInChI=1S/C11H15NO3/c1-9(5-3-2-4-8-13)12-10(14)6-7-11(12)15/h6-9H,2-5H2,1H3
InChIKeyNNZDNSLKXZXYJB-UHFFFAOYSA-N
XLogP1.06
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)heptanal?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)heptanal (CID 118881002) is 6-(2,5-dioxopyrrol-1-yl)heptanal.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)heptanal?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)heptanal is CC(CCCCC=O)N1C(=O)C=CC1=O.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)heptanal?
The InChIKey is NNZDNSLKXZXYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-9(5-3-2-4-8-13)12-10(14)6-7-11(12)15/h6-9H,2-5H2,1H3.
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)heptanal?
6-(2,5-dioxopyrrol-1-yl)heptanal has a molecular weight of 209.25 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)heptanal is sourced from PubChem (CID 118881002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).